(E)-2-(4-chlorophenyl)-3-(2-methylpropoxy)pent-2-enenitrile

C15H18ClNO — CID 44719372

IUPAC(E)-2-(4-chlorophenyl)-3-(2-methylpropoxy)pent-2-enenitrile
SMILESCC/C(OCC(C)C)=C(\C#N)c1ccc(Cl)cc1
InChIInChI=1S/C15H18ClNO/c1-4-15(18-10-11(2)3)14(9-17)12-5-7-13(16)8-6-12/h5-8,11H,4,10H2,1-3H3/b15-14-
InChIKeyNDZJWZZUVLHFBE-PFONDFGASA-N
MW263.77 g/mol
LogP4.66
Rot. Bonds5

About (E)-2-(4-chlorophenyl)-3-(2-methylpropoxy)pent-2-enenitrile

(E)-2-(4-chlorophenyl)-3-(2-methylpropoxy)pent-2-enenitrile (PubChem CID 44719372) has the molecular formula C15H18ClNO and a molecular weight of 263.77 g/mol. Its IUPAC name is (E)-2-(4-chlorophenyl)-3-(2-methylpropoxy)pent-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-chlorophenyl)-3-(2-methylpropoxy)pent-2-enenitrile
PubChem CID44719372
Molecular FormulaC15H18ClNO
Molecular Weight263.77 g/mol
Exact Mass263.11
IUPAC Name(E)-2-(4-chlorophenyl)-3-(2-methylpropoxy)pent-2-enenitrile
SMILESCC/C(OCC(C)C)=C(\C#N)c1ccc(Cl)cc1
InChIInChI=1S/C15H18ClNO/c1-4-15(18-10-11(2)3)14(9-17)12-5-7-13(16)8-6-12/h5-8,11H,4,10H2,1-3H3/b15-14-
InChIKeyNDZJWZZUVLHFBE-PFONDFGASA-N
XLogP4.66
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)pent-2-enenitrile
CID 125465868
(E)-3-methoxy-2-(4-phenylphenyl)pent-2-enenitrile
CID 11021724
ethyl (E)-3,5-bis(4-chlorophenyl)-2-cyanopent-2-en-4-ynoate
CID 24850816
(E)-2-(4-chlorophenyl)sulfonyl-3-ethoxypent-2-enenitrile
CID 15414713
3-methoxy-4-(2-methylpropoxy)hex-3-ene
CID 123264499
ethyl 3-(4-chlorophenyl)-4,4-dicyanobut-3-enoate
CID 10707509
ethyl 3-(4-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate
CID 54746652
2-methylpropyl (2S)-2-(4-chloroanilino)propanoate
CID 54074575
O-cyano benzenecarbothioate;O-(2-methylpropyl) benzenecarbothioate
CID 175129518
N-(4-chlorophenyl)-2-cyano-3-ethoxypent-2-enamide
CID 5109111
2-(4-chlorophenoxy)propyl propanoate
CID 174445519
1-(4-chlorophenyl)-2-[2-(2-methylpropoxy)ethoxy]ethanone
CID 106448325

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-chlorophenyl)-3-(2-methylpropoxy)pent-2-enenitrile?
The IUPAC name of (E)-2-(4-chlorophenyl)-3-(2-methylpropoxy)pent-2-enenitrile (CID 44719372) is (E)-2-(4-chlorophenyl)-3-(2-methylpropoxy)pent-2-enenitrile.
What is the SMILES notation for (E)-2-(4-chlorophenyl)-3-(2-methylpropoxy)pent-2-enenitrile?
The canonical SMILES for (E)-2-(4-chlorophenyl)-3-(2-methylpropoxy)pent-2-enenitrile is CC/C(OCC(C)C)=C(\C#N)c1ccc(Cl)cc1.
What is the InChIKey of (E)-2-(4-chlorophenyl)-3-(2-methylpropoxy)pent-2-enenitrile?
The InChIKey is NDZJWZZUVLHFBE-PFONDFGASA-N. The full InChI is InChI=1S/C15H18ClNO/c1-4-15(18-10-11(2)3)14(9-17)12-5-7-13(16)8-6-12/h5-8,11H,4,10H2,1-3H3/b15-14-.
What are the key properties of (E)-2-(4-chlorophenyl)-3-(2-methylpropoxy)pent-2-enenitrile?
(E)-2-(4-chlorophenyl)-3-(2-methylpropoxy)pent-2-enenitrile has a molecular weight of 263.77 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-chlorophenyl)-3-(2-methylpropoxy)pent-2-enenitrile is sourced from PubChem (CID 44719372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).